add sanity checks to EAM potential file reader subroutine (992ce797) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam.cpp

+6 −2

Original line number	Diff line number	Diff line
		@@ -465,16 +465,17 @@ void PairEAM::read_file(char *filename)
		}
		}

		int tmp;
		int tmp,nwords;
		if (me == 0) {
		fgets(line,MAXLINE,fptr);
		fgets(line,MAXLINE,fptr);
		sscanf(line,"%d %lg",&tmp,&file->mass);
		fgets(line,MAXLINE,fptr);
		sscanf(line,"%d %lg %d %lg %lg",
		nwords = sscanf(line,"%d %lg %d %lg %lg",
		&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
		}

		MPI_Bcast(&nwords,1,MPI_INT,0,world);
		MPI_Bcast(&file->mass,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
		MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
		@@ -482,6 +483,9 @@ void PairEAM::read_file(char *filename)
		MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);

		if ((nwords != 5) \|\| (file->nrho <= 0) \|\| (file->nr <= 0) \|\| (file->dr <= 0.0))
		error->all(FLERR,"Invalid EAM potential file");

		memory->create(file->frho,(file->nrho+1),"pair:frho");
		memory->create(file->rhor,(file->nr+1),"pair:rhor");
		memory->create(file->zr,(file->nr+1),"pair:zr");

+5 −1

Original line number	Diff line number	Diff line
		@@ -166,16 +166,20 @@ void PairEAMAlloy::read_file(char *filename)

		if (me == 0) {
		fgets(line,MAXLINE,fptr);
		sscanf(line,"%d %lg %d %lg %lg",
		nwords = sscanf(line,"%d %lg %d %lg %lg",
		&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
		}

		MPI_Bcast(&nwords,1,MPI_INT,0,world);
		MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
		MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&file->nr,1,MPI_INT,0,world);
		MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);

		if ((nwords != 5) \|\| (file->nrho <= 0) \|\| (file->nr <= 0) \|\| (file->dr <= 0.0))
		error->all(FLERR,"Invalid EAM potential file");

		file->mass = new double[file->nelements];
		memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho");
		memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor");

+5 −1

Original line number	Diff line number	Diff line
		@@ -166,16 +166,20 @@ void PairEAMFS::read_file(char *filename)

		if (me == 0) {
		fgets(line,MAXLINE,fptr);
		sscanf(line,"%d %lg %d %lg %lg",
		nwords = sscanf(line,"%d %lg %d %lg %lg",
		&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
		}

		MPI_Bcast(&nwords,1,MPI_INT,0,world);
		MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
		MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&file->nr,1,MPI_INT,0,world);
		MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);

		if ((nwords != 5) \|\| (file->nrho <= 0) \|\| (file->nr <= 0) \|\| (file->dr <= 0.0))
		error->all(FLERR,"Invalid EAM potential file");

		file->mass = new double[file->nelements];
		memory->create(file->frho,file->nelements,file->nrho+1,
		"pair:frho");